2-methyl-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol

C13H16F3NO2 — CID 117236068

IUPAC2-methyl-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
SMILESCC(C)(O)CN1CCOc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C13H16F3NO2/c1-12(2,18)8-17-5-6-19-11-4-3-9(7-10(11)17)13(14,15)16/h3-4,7,18H,5-6,8H2,1-2H3
InChIKeyAGPUWNLIVFJKLI-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.68
Rot. Bonds2

About 2-methyl-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol

2-methyl-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol (PubChem CID 117236068) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-methyl-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
PubChem CID117236068
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name2-methyl-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
SMILESCC(C)(O)CN1CCOc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C13H16F3NO2/c1-12(2,18)8-17-5-6-19-11-4-3-9(7-10(11)17)13(14,15)16/h3-4,7,18H,5-6,8H2,1-2H3
InChIKeyAGPUWNLIVFJKLI-UHFFFAOYSA-N
XLogP2.68
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
The IUPAC name of 2-methyl-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol (CID 117236068) is 2-methyl-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
The canonical SMILES for 2-methyl-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol is CC(C)(O)CN1CCOc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-methyl-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
The InChIKey is AGPUWNLIVFJKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-12(2,18)8-17-5-6-19-11-4-3-9(7-10(11)17)13(14,15)16/h3-4,7,18H,5-6,8H2,1-2H3.
What are the key properties of 2-methyl-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
2-methyl-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol has a molecular weight of 275.27 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol is sourced from PubChem (CID 117236068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).